2，6-Dichloro-5-phenylnicotinonitrile - ≥95% , CAS No.10177-06-7

CAS: 10177-06-7 Cat. No.: D693180 Peso molecular: 249.09 PubChem CID: 817603

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=C(N=C(C(=C2)C#N)Cl)Cl
• IUPAC Name: 2,6-dichloro-5-phenylpyridine-3-carbonitrile
• InChIKey: USEKKVXWLMTDNW-UHFFFAOYSA-N
• INCHI: 1S/C12H6Cl2N2/c13-11-9(7-15)6-10(12(14)16-11)8-4-2-1-3-5-8/h1-6H
• Isómeros SMILES: C1=CC=C(C=C1)C2=C(N=C(C(=C2)C#N)Cl)Cl
• PubChem CID: 817603
• Peso molecular: 249.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Polyhalopyridines 3-pyridinecarbonitriles 2-halopyridines Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyridine - 3-pyridinecarbonitrile - Polyhalopyridine - 2-halopyridine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 249.090 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 247.991 Da
• Monoisotopic Mass: 247.991 Da
• Topological Polar Surface Area: 36.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 280.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1